(2S)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioate

C11H11N3O7-2 — CID 7168420

IUPAC(2S)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioate
SMILESCN1C(=O)C(/C=N/[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)N(C)C1=O
InChIInChI=1S/C11H13N3O7/c1-13-8(17)5(9(18)14(2)11(13)21)4-12-6(10(19)20)3-7(15)16/h4-6H,3H2,1-2H3,(H,15,16)(H,19,20)/p-2/b12-4+/t6-/m0/s1
InChIKeyOJUKTYIGMHSHNU-JSTDCQMXSA-L
MW297.22 g/mol
LogP-4.02
Rot. Bonds5

About (2S)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioate

(2S)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioate (PubChem CID 7168420) has the molecular formula C11H11N3O7-2 and a molecular weight of 297.22 g/mol. Its IUPAC name is (2S)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioate.

Molecular Properties

Compound Name(2S)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioate
PubChem CID7168420
Molecular FormulaC11H11N3O7-2
Molecular Weight297.22 g/mol
Exact Mass297.06
IUPAC Name(2S)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioate
SMILESCN1C(=O)C(/C=N/[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)N(C)C1=O
InChIInChI=1S/C11H13N3O7/c1-13-8(17)5(9(18)14(2)11(13)21)4-12-6(10(19)20)3-7(15)16/h4-6H,3H2,1-2H3,(H,15,16)(H,19,20)/p-2/b12-4+/t6-/m0/s1
InChIKeyOJUKTYIGMHSHNU-JSTDCQMXSA-L
XLogP-4.02
TPSA150.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 5-4.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioate
CID 78455835
2-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetate
CID 6991364
2-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid
CID 6991365
(2S)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioic acid
CID 7168421
(2R)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioate
CID 7168422
(2R)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioic acid
CID 7168423
(2S)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]butanedioate
CID 7556495
(2S)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]butanedioic acid
CID 7556496
(2R)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]butanedioate
CID 7556497
(2R)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]butanedioic acid
CID 7556498
(2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioate
CID 7694252
(2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioic acid
CID 7694253

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioate?
The IUPAC name of (2S)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioate (CID 7168420) is (2S)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioate.
What is the SMILES notation for (2S)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioate?
The canonical SMILES for (2S)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioate is CN1C(=O)C(/C=N/[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)N(C)C1=O.
What is the InChIKey of (2S)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioate?
The InChIKey is OJUKTYIGMHSHNU-JSTDCQMXSA-L. The full InChI is InChI=1S/C11H13N3O7/c1-13-8(17)5(9(18)14(2)11(13)21)4-12-6(10(19)20)3-7(15)16/h4-6H,3H2,1-2H3,(H,15,16)(H,19,20)/p-2/b12-4+/t6-/m0/s1.
What are the key properties of (2S)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioate?
(2S)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioate has a molecular weight of 297.22 g/mol, XLogP of -4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioate is sourced from PubChem (CID 7168420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).